#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2hwt s ARG 3 N 0.00 1.13 0.03 0.00 3.52 -1.26 -5.17 118.95 117.20 2hwt s ARG 3 Ca 0.00 -0.28 0.00 0.00 -0.13 0.00 0.00 55.73 55.32 2hwt s ARG 3 Cb 0.00 0.52 -0.04 0.00 -1.56 0.00 0.00 34.95 33.87 2hwt s ARG 3 CO 0.00 -0.44 0.12 -0.65 -0.81 0.00 0.00 175.30 173.52 2hwt s GLN 4 N -2.85 3.15 0.25 5.12 -0.21 -1.26 -5.12 119.66 118.75 2hwt s GLN 4 Ca -0.03 -0.50 0.11 0.00 0.02 0.00 0.00 55.36 54.96 2hwt s GLN 4 Cb -0.00 -2.90 -0.05 0.00 1.00 0.00 0.00 33.01 31.06 2hwt s GLN 4 CO -0.05 0.63 -0.12 0.14 -2.12 0.00 0.00 175.29 173.77 2hwt s VAL 5 N -1.32 2.92 0.32 1.09 -7.23 -1.26 -5.13 120.40 109.78 2hwt s VAL 5 Ca 0.27 -2.07 -0.13 0.00 -1.81 0.00 0.00 61.98 58.24 2hwt s VAL 5 Cb -0.12 -2.51 -0.08 0.00 0.56 0.00 0.00 36.38 34.22 2hwt s VAL 5 CO 0.19 -0.31 0.70 -0.63 -0.31 0.00 0.00 175.10 174.74 2hwt s ILE 6 N -2.22 4.75 0.62 -0.62 1.09 -1.26 -5.06 121.20 118.49 2hwt s ILE 6 Ca 0.29 0.80 -0.13 0.00 -1.10 0.00 0.00 60.65 60.50 2hwt s ILE 6 Cb -0.06 -3.63 -0.03 0.00 -1.06 0.00 0.00 42.46 37.67 2hwt s ILE 6 CO 0.16 -0.22 1.03 0.00 -0.10 0.00 0.00 174.94 175.82 2hwt s TRP 8 N -2.90 3.18 -0.22 0.00 0.52 0.13 -2.75 118.94 116.91 2hwt s TRP 8 Ca 0.58 -0.93 -0.14 0.00 0.02 0.00 0.00 56.10 55.63 2hwt s TRP 8 Cb -0.12 -2.30 -0.04 0.00 -1.15 0.00 0.00 33.47 29.85 2hwt s TRP 8 CO 0.47 -0.57 0.32 0.00 0.02 0.00 0.00 176.95 177.18 2hwt s PHE 10 N 1.28 0.62 -0.09 0.00 -0.71 -1.19 -0.95 117.98 116.94 2hwt s PHE 10 Ca 0.15 -1.01 0.01 0.00 -1.04 0.00 0.00 56.93 55.05 2hwt s PHE 10 Cb -0.14 -0.29 0.02 0.00 -1.21 0.00 0.00 43.02 41.39 2hwt s PHE 10 CO 0.07 -0.58 -0.11 0.99 -1.34 0.00 0.00 175.22 174.25 2hwt s THR 11 N -4.00 1.15 -0.25 -4.49 2.01 -0.32 -3.63 115.64 106.11 2hwt s THR 11 Ca 0.19 -0.43 -0.06 0.00 0.31 0.00 0.00 61.69 61.70 2hwt s THR 11 Cb 0.06 -1.09 -0.01 0.00 0.01 0.00 0.00 72.50 71.47 2hwt s THR 11 CO -0.01 0.37 0.03 -0.22 -0.69 0.00 0.00 174.62 174.10 2hwt s LEU 12 N 1.08 3.31 -0.21 4.42 2.96 0.12 -3.13 118.68 127.23 2hwt s LEU 12 Ca -0.06 -0.38 -0.10 0.00 -0.22 0.00 0.00 54.13 53.36 2hwt s LEU 12 Cb -0.14 -1.84 -0.05 0.00 0.50 0.00 0.00 46.19 44.65 2hwt s LEU 12 CO -0.01 -0.06 0.14 0.20 -1.32 0.00 0.00 176.35 175.29 2hwt s ASN 13 N 1.54 6.19 -0.95 3.68 -0.87 -1.26 -0.04 114.94 123.22 2hwt s ASN 13 Ca 0.05 0.20 -0.10 0.00 -1.57 0.00 0.00 52.86 51.45 2hwt s ASN 13 Cb -0.15 -2.09 -0.01 0.00 -0.02 0.00 0.00 41.25 38.98 2hwt s ASN 13 CO 0.01 0.15 0.73 -3.20 -2.57 0.00 0.00 177.10 172.22 2hwt n ASN 14 N 3.70 -5.96 -4.77 -1.22 5.15 -1.05 -4.91 115.26 106.21 2hwt n ASN 14 Ca -0.16 -0.74 -0.39 0.00 -0.60 0.00 0.00 54.58 52.69 2hwt n ASN 14 Cb 0.52 -3.59 -0.02 0.00 -0.53 0.00 0.00 39.78 36.16 2hwt n ASN 14 CO 0.00 0.00 0.00 -2.16 1.40 0.00 0.00 177.26 176.50 2hwt s PRO 15 N -4.86 4.15 0.00 1.20 0.04 -1.26 -4.94 135.00 129.34 2hwt s PRO 15 Ca 0.24 1.93 0.28 0.00 0.04 0.00 0.00 61.00 63.49 2hwt s PRO 15 Cb -0.08 -2.80 1.00 0.00 0.04 0.00 0.00 34.50 32.65 2hwt s PRO 15 CO 0.83 -0.26 1.72 1.28 0.04 0.00 0.00 177.00 180.61 2hwt n LEU 16 N 0.32 0.60 -3.64 -3.56 4.77 -1.26 -4.94 117.00 109.28 2hwt n LEU 16 Ca 0.03 -0.03 -0.02 0.00 -0.03 0.00 0.00 56.01 55.96 2hwt n LEU 16 Cb 0.45 -0.20 -0.02 0.00 -2.33 0.00 0.00 43.42 41.32 2hwt n LEU 16 CO 0.53 0.12 1.19 -0.94 -1.33 0.00 0.00 177.39 176.95 2hwt s SER 17 N -2.59 -0.01 0.66 -1.43 1.04 -1.26 -5.17 113.70 104.94 2hwt s SER 17 Ca 0.24 -0.00 -0.15 0.00 0.48 0.00 0.00 55.95 56.52 2hwt s SER 17 Cb 0.19 0.01 -0.00 0.00 0.10 0.00 0.00 66.02 66.33 2hwt s SER 17 CO 0.52 -0.02 1.11 -2.16 0.98 0.00 0.00 173.24 173.67 2hwt s PRO 18 N -2.03 2.80 0.95 4.02 0.04 -1.26 -5.03 135.00 134.48 2hwt s PRO 18 Ca 0.12 1.39 -0.12 0.00 0.04 0.00 0.00 61.00 62.42 2hwt s PRO 18 Cb -0.00 -1.95 0.16 0.00 0.04 0.00 0.00 34.50 32.74 2hwt s PRO 18 CO -0.03 -1.25 1.10 -0.51 0.04 0.00 0.00 177.00 176.36 2hwt s LEU 19 N -4.87 1.86 -0.02 -3.56 1.43 -1.26 -5.08 118.68 107.18 2hwt s LEU 19 Ca 0.67 1.18 -0.14 0.00 -1.03 0.00 0.00 54.13 54.81 2hwt s LEU 19 Cb -0.20 -3.46 0.02 0.00 0.03 0.00 0.00 46.19 42.58 2hwt s LEU 19 CO 0.42 -2.84 0.29 -0.94 0.23 0.00 0.00 176.35 173.50 2hwt s SER 20 N -3.63 -0.17 0.72 2.29 1.04 -1.26 -5.15 113.70 107.55 2hwt s SER 20 Ca 0.64 0.06 -0.16 0.00 0.48 0.00 0.00 55.95 56.98 2hwt s SER 20 Cb -0.17 0.31 -0.03 0.00 0.10 0.00 0.00 66.02 66.22 2hwt s SER 20 CO 0.56 -0.43 0.57 -0.11 0.98 0.00 0.00 173.24 174.82 2hwt n LEU 21 N 1.35 1.09 -4.18 2.42 7.94 -1.26 -5.00 117.00 119.35 2hwt n LEU 21 Ca -0.21 0.60 -0.30 0.00 -1.11 0.00 0.00 56.01 54.99 2hwt n LEU 21 Cb 0.56 -1.23 -0.17 0.00 0.53 0.00 0.00 43.42 43.11 2hwt n LEU 21 CO 0.22 -3.01 -0.54 -2.28 -1.11 0.00 0.00 177.39 170.67 2hwt s HIS 22 N -1.90 2.22 0.62 1.96 5.65 -1.26 -5.00 115.29 117.57 2hwt s HIS 22 Ca 0.66 -0.81 0.32 0.00 0.25 0.00 0.00 55.06 55.49 2hwt s HIS 22 Cb -0.35 -1.49 1.83 0.00 -1.18 0.00 0.00 32.58 31.39 2hwt s HIS 22 CO 0.57 -0.31 2.15 -0.44 -0.65 0.00 0.00 174.74 176.06 2hwt h ASP 23 N 6.54 0.00 0.19 9.88 3.32 -2.01 -1.38 116.42 132.96 2hwt h ASP 23 Ca -0.26 0.00 -0.33 0.00 0.02 0.00 0.00 57.03 56.46 2hwt h ASP 23 Cb 1.21 0.00 0.02 0.00 0.22 0.00 0.00 39.33 40.77 2hwt h ASP 23 CO 0.47 0.00 -1.59 0.28 -1.72 0.00 0.00 179.24 176.68 2hwt h SER 24 N 0.00 0.64 -2.90 6.45 0.02 -2.00 -3.47 113.55 112.29 2hwt h SER 24 Ca 0.05 -0.93 -0.25 0.00 -0.84 0.00 0.00 61.79 59.82 2hwt h SER 24 Cb 0.37 -0.21 0.11 0.00 0.14 0.00 0.00 62.40 62.80 2hwt h SER 24 CO -0.00 1.73 0.18 1.15 -1.14 0.00 0.00 176.83 178.75 2hwt n MET 25 N -3.70 -1.35 0.00 3.45 0.00 -0.52 -1.92 117.12 113.08 2hwt n MET 25 Ca -0.22 -1.14 0.00 0.00 0.00 0.00 0.00 57.70 56.33 2hwt n MET 25 Cb 1.05 -0.87 0.00 0.00 0.00 0.00 0.00 33.22 33.40 2hwt n MET 25 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 175.97 177.60 2hwt n LYS 26 N -2.98 0.06 -4.22 3.17 5.02 -1.02 -4.62 118.16 113.56 2hwt n LYS 26 Ca 0.09 0.00 -0.17 0.00 -2.02 0.00 0.00 58.31 56.21 2hwt n LYS 26 Cb 0.34 -0.82 -0.13 0.00 -0.02 0.00 0.00 35.03 34.40 2hwt n LYS 26 CO 0.00 0.00 0.00 -0.47 -0.52 0.00 0.00 177.40 176.41 2hwt s TYR 27 N -1.65 0.94 -0.09 2.13 5.04 -1.23 -2.25 117.35 120.23 2hwt s TYR 27 Ca 0.00 -0.36 0.02 0.00 -2.44 0.00 0.00 57.07 54.29 2hwt s TYR 27 Cb 0.00 -0.56 0.02 0.00 0.35 0.00 0.00 41.96 41.77 2hwt s TYR 27 CO 0.00 -0.01 -0.13 -1.17 -1.34 0.00 0.00 175.55 172.91 2hwt s LEU 28 N -1.14 1.60 -0.04 6.97 2.96 -0.21 -3.29 118.68 125.53 2hwt s LEU 28 Ca -0.02 -0.35 -0.01 0.00 -0.22 0.00 0.00 54.13 53.53 2hwt s LEU 28 Cb -0.08 -0.93 0.03 0.00 0.50 0.00 0.00 46.19 45.71 2hwt s LEU 28 CO 0.01 0.00 0.04 -0.69 -1.32 0.00 0.00 176.35 174.39 2hwt s VAL 29 N 0.96 -0.03 -0.05 1.68 1.01 -1.07 -0.01 120.40 122.89 2hwt s VAL 29 Ca -0.08 0.33 -0.17 0.00 0.00 0.00 0.00 61.98 62.06 2hwt s VAL 29 Cb -0.15 -0.18 0.03 0.00 0.00 0.00 0.00 36.38 36.08 2hwt s VAL 29 CO -0.00 0.17 0.38 -0.72 0.00 0.00 0.00 175.10 174.93 2hwt s TYR 30 N 1.84 -0.30 0.10 5.22 1.13 -1.11 -1.80 117.35 122.43 2hwt s TYR 30 Ca 0.01 0.55 0.04 0.00 -1.41 0.00 0.00 57.07 56.27 2hwt s TYR 30 Cb -0.12 0.15 -0.03 0.00 -1.10 0.00 0.00 41.96 40.85 2hwt s TYR 30 CO -0.03 -0.39 -0.12 -1.14 -2.51 0.00 0.00 175.55 171.36 2hwt s GLN 31 N -1.01 0.87 -0.14 -3.49 0.74 0.93 -3.17 119.66 114.40 2hwt s GLN 31 Ca -0.11 -1.12 -0.14 0.00 0.05 0.00 0.00 55.36 54.04 2hwt s GLN 31 Cb -0.04 -0.68 -0.05 0.00 1.10 0.00 0.00 33.01 33.35 2hwt s GLN 31 CO 0.04 0.12 0.33 0.99 -0.55 0.00 0.00 175.29 176.22 2hwt s THR 32 N -2.08 5.27 0.29 -0.34 2.01 -1.19 -0.34 115.64 119.27 2hwt s THR 32 Ca 0.04 0.62 0.08 0.00 0.31 0.00 0.00 61.69 62.75 2hwt s THR 32 Cb -0.05 -3.66 -0.06 0.00 0.01 0.00 0.00 72.50 68.74 2hwt s THR 32 CO 0.01 0.40 -0.10 -1.61 -0.69 0.00 0.00 174.62 172.64 2hwt s GLU 33 N 0.31 1.62 -0.12 4.92 2.02 0.03 -0.07 118.70 127.41 2hwt s GLU 33 Ca 0.18 -1.80 -0.21 0.00 0.02 0.00 0.00 54.97 53.17 2hwt s GLU 33 Cb -0.14 -1.40 -0.04 0.00 0.10 0.00 0.00 34.13 32.66 2hwt s GLU 33 CO 0.06 0.13 0.59 -0.65 0.02 0.00 0.00 175.26 175.41 2hwt s GLN 34 N -3.65 4.35 0.00 1.61 -0.21 -0.99 -2.44 119.66 118.33 2hwt s GLN 34 Ca 0.29 0.64 0.00 0.00 0.02 0.00 0.00 55.36 56.32 2hwt s GLN 34 Cb 0.01 -3.47 0.00 0.00 1.00 0.00 0.00 33.01 30.55 2hwt s GLN 34 CO 0.13 0.04 0.00 0.41 -2.12 0.00 0.00 175.29 173.75 2hwt n GLY 35 N 3.32 4.47 3.64 3.09 0.00 -1.26 -4.89 105.19 113.56 2hwt n GLY 35 Ca -0.04 -0.55 -0.60 0.00 0.00 0.00 0.00 46.02 44.83 2hwt n GLY 35 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2hwt n GLU 36 N 0.00 0.46 -1.68 1.61 0.00 -1.26 -4.73 120.64 115.04 2hwt n GLU 36 Ca 0.00 0.17 -0.55 0.00 0.00 0.00 0.00 57.16 56.78 2hwt n GLU 36 Cb 0.00 -1.73 -0.07 0.00 0.00 0.00 0.00 31.44 29.64 2hwt n GLU 36 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 2hwt n ALA 37 N 3.30 -0.20 0.00 -1.84 0.00 -1.26 -0.48 120.51 120.04 2hwt n ALA 37 Ca 0.25 0.41 0.00 0.00 0.00 0.00 0.00 53.44 54.09 2hwt n ALA 37 Cb 0.07 -2.23 0.00 0.00 0.00 0.00 0.00 19.45 17.29 2hwt n ALA 37 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2hwt n GLY 38 N 3.83 2.98 3.73 0.00 0.00 -1.26 -5.02 105.19 109.44 2hwt n GLY 38 Ca 0.24 -0.44 -0.30 0.00 0.00 0.00 0.00 46.02 45.52 2hwt n GLY 38 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 2hwt s ASN 39 N 0.44 4.13 0.21 1.61 0.01 0.37 -5.15 114.94 116.56 2hwt s ASN 39 Ca 0.00 -1.46 0.02 0.00 -0.71 0.00 0.00 52.86 50.70 2hwt s ASN 39 Cb 0.00 0.11 -0.05 0.00 0.41 0.00 0.00 41.25 41.72 2hwt s ASN 39 CO 0.00 -0.71 0.04 0.27 -1.51 0.00 0.00 177.10 175.18 2hwt s ILE 40 N -2.78 0.68 0.13 0.60 -4.36 -1.26 -4.01 121.20 110.20 2hwt s ILE 40 Ca 0.21 -1.99 0.08 0.00 -0.26 0.00 0.00 60.65 58.69 2hwt s ILE 40 Cb 0.04 -2.34 -0.04 0.00 1.25 0.00 0.00 42.46 41.37 2hwt s ILE 40 CO 0.11 -0.28 -0.19 -1.38 0.24 0.00 0.00 174.94 173.45 2hwt s HIS 41 N -3.67 1.75 -0.08 1.37 -3.43 -1.02 -2.51 115.29 107.70 2hwt s HIS 41 Ca 0.30 -0.46 -0.04 0.00 -0.80 0.00 0.00 55.06 54.06 2hwt s HIS 41 Cb 0.07 -0.91 -0.04 0.00 -1.43 0.00 0.00 32.58 30.27 2hwt s HIS 41 CO 0.08 0.26 0.10 -0.06 -2.00 0.00 0.00 174.74 173.12 2hwt s PHE 42 N -1.71 3.44 -0.10 0.38 0.40 0.94 -0.79 117.98 120.54 2hwt s PHE 42 Ca 0.11 0.38 -0.06 0.00 -0.60 0.00 0.00 56.93 56.75 2hwt s PHE 42 Cb -0.07 -1.86 0.04 0.00 0.51 0.00 0.00 43.02 41.64 2hwt s PHE 42 CO 0.05 0.63 0.25 -0.65 0.70 0.00 0.00 175.22 176.21 2hwt s GLN 43 N -1.24 0.23 0.00 0.44 -0.21 0.54 -0.70 119.66 118.72 2hwt s GLN 43 Ca 0.18 0.48 0.00 0.00 0.02 0.00 0.00 55.36 56.03 2hwt s GLN 43 Cb -0.12 -0.04 0.00 0.00 1.00 0.00 0.00 33.01 33.85 2hwt s GLN 43 CO 0.07 -0.12 0.00 0.41 -2.12 0.00 0.00 175.29 173.53 2hwt n GLY 44 N 3.84 -1.15 3.26 3.09 0.00 -1.24 -0.05 105.19 112.94 2hwt n GLY 44 Ca -0.21 -0.83 -0.27 0.00 0.00 0.00 0.00 46.02 44.70 2hwt n GLY 44 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 2hwt s TYR 45 N -3.00 1.92 -0.05 1.61 -0.85 -0.74 -3.15 117.35 113.09 2hwt s TYR 45 Ca 0.00 -0.38 0.00 0.00 -0.52 0.00 0.00 57.07 56.18 2hwt s TYR 45 Cb 0.00 -1.18 0.02 0.00 0.38 0.00 0.00 41.96 41.18 2hwt s TYR 45 CO 0.00 0.05 -0.03 0.42 -1.52 0.00 0.00 175.55 174.47 2hwt s ILE 46 N -0.69 0.51 -0.29 -3.49 1.01 -0.02 -2.60 121.20 115.64 2hwt s ILE 46 Ca 0.08 -0.06 -0.10 0.00 0.00 0.00 0.00 60.65 60.57 2hwt s ILE 46 Cb -0.09 -0.57 -0.03 0.00 0.01 0.00 0.00 42.46 41.78 2hwt s ILE 46 CO 0.01 0.24 0.16 -1.61 0.00 0.00 0.00 174.94 173.74 2hwt s GLU 47 N 1.22 3.70 0.90 2.79 2.02 -1.21 0.22 118.70 128.35 2hwt s GLU 47 Ca -0.06 -0.48 -0.15 0.00 0.02 0.00 0.00 54.97 54.30 2hwt s GLU 47 Cb -0.14 -3.58 0.21 0.00 0.10 0.00 0.00 34.13 30.72 2hwt s GLU 47 CO -0.02 -0.27 1.23 -1.33 0.02 0.00 0.00 175.26 174.89 2hwt n MET 48 N 5.02 -1.15 0.07 1.61 2.81 -1.26 -2.44 117.12 121.77 2hwt n MET 48 Ca -0.14 -1.96 -0.14 0.00 -1.81 0.00 0.00 57.70 53.64 2hwt n MET 48 Cb 0.51 -1.24 -0.09 0.00 -0.71 0.00 0.00 33.22 31.69 2hwt n MET 48 CO 0.00 0.00 0.00 -0.22 1.51 0.00 0.00 175.97 177.26 2hwt h LYS 49 N 0.00 -0.60 0.00 0.03 3.64 -1.64 -3.40 116.57 114.59 2hwt h LYS 49 Ca -0.40 0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.02 2hwt h LYS 49 Cb 1.11 0.14 0.00 0.00 -0.41 0.00 0.00 32.23 33.07 2hwt h LYS 49 CO 0.29 -0.40 0.00 1.63 -2.27 0.00 0.00 179.45 178.69 2hwt n LYS 50 N -5.13 0.00 -1.37 1.90 5.02 -1.26 -4.97 118.16 112.35 2hwt n LYS 50 Ca -0.07 0.00 -0.24 0.00 -2.02 0.00 0.00 58.31 55.99 2hwt n LYS 50 Cb 0.36 0.00 -0.09 0.00 -0.02 0.00 0.00 35.03 35.28 2hwt n LYS 50 CO 0.00 0.00 0.00 -2.13 -0.52 0.00 0.00 177.40 174.75 2hwt n ARG 51 N 0.00 2.42 -3.89 1.97 0.63 -1.26 -4.86 116.66 111.66 2hwt n ARG 51 Ca 0.00 -2.01 -0.35 0.00 -0.92 0.00 0.00 57.85 54.56 2hwt n ARG 51 Cb 0.00 -2.14 -0.14 0.00 0.45 0.00 0.00 32.46 30.63 2hwt n ARG 51 CO 0.00 0.00 0.00 0.99 -2.51 0.00 0.00 177.63 176.11 2hwt s THR 52 N -1.18 3.27 1.04 5.15 2.01 -1.26 -5.11 115.64 119.56 2hwt s THR 52 Ca 0.61 -0.87 -0.17 0.00 0.31 0.00 0.00 61.69 61.57 2hwt s THR 52 Cb 0.35 -2.66 0.24 0.00 0.01 0.00 0.00 72.50 70.44 2hwt s THR 52 CO -0.15 0.18 1.31 -0.94 -0.69 0.00 0.00 174.62 174.33 2hwt s SER 53 N 1.39 2.45 0.52 3.53 1.04 -1.26 -4.84 113.70 116.54 2hwt s SER 53 Ca 0.01 0.23 0.27 0.00 0.48 0.00 0.00 55.95 56.95 2hwt s SER 53 Cb -0.17 -0.22 1.40 0.00 0.10 0.00 0.00 66.02 67.13 2hwt s SER 53 CO -0.02 -3.14 1.93 0.25 0.98 0.00 0.00 173.24 173.23 2hwt h LEU 54 N -1.93 0.05 -1.80 2.42 5.85 -2.00 0.14 115.31 118.04 2hwt h LEU 54 Ca -0.44 0.00 0.15 0.00 0.84 0.00 0.00 57.88 58.43 2hwt h LEU 54 Cb 1.23 -0.01 -0.03 0.00 0.37 0.00 0.00 40.66 42.22 2hwt h LEU 54 CO 0.32 0.02 0.43 0.00 -0.34 0.00 0.00 178.44 178.88 2hwt h ALA 55 N 1.63 2.31 -0.19 1.25 0.00 -1.98 0.13 119.26 122.40 2hwt h ALA 55 Ca 0.36 -0.01 -0.14 0.00 0.00 0.00 0.00 54.91 55.12 2hwt h ALA 55 Cb 1.37 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.16 2hwt h ALA 55 CO -0.02 -0.48 -0.42 0.78 0.00 0.00 0.00 179.25 179.10 2hwt h GLY 56 N 0.20 0.69 0.42 0.00 0.00 -1.04 -2.60 103.07 100.73 2hwt h GLY 56 Ca 0.30 -0.83 -0.01 0.00 0.00 0.00 0.00 47.33 46.79 2hwt h GLY 56 CO -0.05 0.74 -0.02 -0.33 0.00 0.00 0.00 176.54 176.88 2hwt h MET 57 N 0.31 0.03 -0.58 4.80 2.07 -1.34 -3.17 114.93 117.05 2hwt h MET 57 Ca 0.00 -0.02 0.14 0.00 -2.07 0.00 0.00 59.70 57.75 2hwt h MET 57 Cb 1.03 0.00 -0.03 0.00 -1.87 0.00 0.00 31.60 30.73 2hwt h MET 57 CO 0.09 0.63 0.40 1.57 1.07 0.00 0.00 176.91 180.68 2hwt h LYS 58 N -0.57 0.16 -0.37 1.72 2.10 -0.89 0.65 116.57 119.37 2hwt h LYS 58 Ca -0.00 -0.01 0.07 0.00 -2.00 0.00 0.00 60.65 58.71 2hwt h LYS 58 Cb 0.63 -0.04 -0.02 0.00 -0.90 0.00 0.00 32.23 31.91 2hwt h LYS 58 CO 0.00 0.11 0.26 -0.22 -2.00 0.00 0.00 179.45 177.60 2hwt h LYS 59 N 0.17 0.17 0.23 0.07 3.64 -1.43 0.44 116.57 119.85 2hwt h LYS 59 Ca 0.28 -0.01 -0.33 0.00 -1.27 0.00 0.00 60.65 59.31 2hwt h LYS 59 Cb 0.87 -0.04 0.03 0.00 -0.41 0.00 0.00 32.23 32.68 2hwt h LYS 59 CO -0.04 0.11 -1.51 -0.07 -2.27 0.00 0.00 179.45 175.66 2hwt h LEU 60 N 0.17 0.76 -6.21 5.20 4.07 -0.98 -3.41 115.31 114.92 2hwt h LEU 60 Ca 0.17 -0.86 -0.58 0.00 0.08 0.00 0.00 57.88 56.69 2hwt h LEU 60 Cb 0.45 -0.25 -0.38 0.00 1.08 0.00 0.00 40.66 41.57 2hwt h LEU 60 CO -0.03 1.69 -1.03 -0.38 -1.08 0.00 0.00 178.44 177.61 2hwt n ILE 61 N -3.67 -1.01 -2.06 1.22 -0.00 -0.70 -5.07 119.36 108.06 2hwt n ILE 61 Ca -0.18 -3.64 -0.41 0.00 -0.00 0.00 0.00 62.75 58.53 2hwt n ILE 61 Cb 1.09 -1.75 -0.03 0.00 -0.00 0.00 0.00 39.64 38.96 2hwt n ILE 61 CO 0.00 0.00 0.00 -2.16 -0.00 0.00 0.00 176.55 174.39 2hwt s PRO 62 N -0.42 3.03 0.00 0.38 0.04 0.15 -4.09 135.00 134.09 2hwt s PRO 62 Ca 0.34 0.98 0.00 0.00 0.04 0.00 0.00 61.00 62.36 2hwt s PRO 62 Cb 0.09 -4.26 0.00 0.00 0.04 0.00 0.00 34.50 30.37 2hwt s PRO 62 CO -0.16 -2.23 0.00 0.41 0.04 0.00 0.00 177.00 175.06 2hwt n GLY 63 N 5.51 0.33 3.79 0.56 0.00 -1.26 -5.10 105.19 109.01 2hwt n GLY 63 Ca 0.21 -0.33 -0.08 0.00 0.00 0.00 0.00 46.02 45.82 2hwt n GLY 63 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2hwt s ALA 64 N 0.00 -0.89 -0.40 4.61 0.00 -1.26 -4.87 121.76 118.95 2hwt s ALA 64 Ca 0.00 -0.54 -0.19 0.00 0.00 0.00 0.00 51.96 51.23 2hwt s ALA 64 Cb 0.00 0.86 0.01 0.00 0.00 0.00 0.00 23.12 24.00 2hwt s ALA 64 CO 0.00 -0.99 0.55 -1.58 0.00 0.00 0.00 175.76 173.74 2hwt s HIS 65 N -3.59 3.13 0.23 0.00 2.46 -1.18 -4.97 115.29 111.37 2hwt s HIS 65 Ca 0.15 -0.06 0.08 0.00 0.47 0.00 0.00 55.06 55.70 2hwt s HIS 65 Cb -0.05 -3.09 -0.04 0.00 -0.13 0.00 0.00 32.58 29.27 2hwt s HIS 65 CO 0.09 -0.72 0.03 -0.06 -2.47 0.00 0.00 174.74 171.61 2hwt s PHE 66 N 2.50 2.82 -0.12 3.88 0.40 -1.26 -1.17 117.98 125.03 2hwt s PHE 66 Ca 0.19 -0.17 -0.04 0.00 -0.60 0.00 0.00 56.93 56.30 2hwt s PHE 66 Cb -0.15 -1.29 0.06 0.00 0.51 0.00 0.00 43.02 42.15 2hwt s PHE 66 CO 0.16 0.57 0.22 -1.21 0.70 0.00 0.00 175.22 175.65 2hwt s GLU 67 N -3.46 0.10 0.00 0.44 2.02 -0.12 -4.96 118.70 112.72 2hwt s GLU 67 Ca 0.30 0.64 0.10 0.00 0.02 0.00 0.00 54.97 56.03 2hwt s GLU 67 Cb -0.08 -0.21 0.13 0.00 0.10 0.00 0.00 34.13 34.08 2hwt s GLU 67 CO 0.20 -0.32 0.92 0.36 0.02 0.00 0.00 175.26 176.44 2hwt n LYS 68 N 5.34 1.01 -0.30 1.61 2.85 -1.26 -2.90 118.16 124.51 2hwt n LYS 68 Ca -0.05 -1.32 0.12 0.00 -1.05 0.00 0.00 58.31 56.00 2hwt n LYS 68 Cb 0.50 -1.21 0.28 0.00 -0.65 0.00 0.00 35.03 33.95 2hwt n LYS 68 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 2hwt h ARG 69 N 1.94 0.41 0.00 -1.58 3.08 -1.94 -3.39 114.38 112.90 2hwt h ARG 69 Ca 0.00 -0.02 -0.00 0.00 0.07 0.00 0.00 59.98 60.02 2hwt h ARG 69 Cb 0.49 -0.09 -0.00 0.00 0.08 0.00 0.00 29.97 30.45 2hwt h ARG 69 CO 0.00 0.27 -0.01 -2.13 -1.07 0.00 0.00 179.97 177.03 2hwt n ARG 70 N -5.03 0.00 0.00 0.04 3.00 -1.26 -5.11 116.66 108.30 2hwt n ARG 70 Ca 0.21 -0.02 0.00 0.00 -0.00 0.00 0.00 57.85 58.04 2hwt n ARG 70 Cb 0.60 0.42 0.00 0.00 0.00 0.00 0.00 32.46 33.49 2hwt n ARG 70 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 2hwt n GLY 71 N -0.00 2.21 0.79 5.14 0.00 -1.11 -1.85 105.19 110.37 2hwt n GLY 71 Ca -0.01 0.42 0.04 0.00 0.00 0.00 0.00 46.02 46.47 2hwt n GLY 71 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2hwt n THR 72 N 0.00 0.69 -2.89 2.61 -2.24 -1.26 -4.66 114.28 106.53 2hwt n THR 72 Ca 0.00 -1.28 0.00 0.00 -2.27 0.00 0.00 64.05 60.50 2hwt n THR 72 Cb 0.00 0.42 0.00 0.00 -2.10 0.00 0.00 70.33 68.65 2hwt n THR 72 CO 0.00 0.00 0.00 1.67 -0.57 0.00 0.00 175.07 176.17 2hwt n GLN 73 N -0.26 0.00 0.00 -0.78 7.27 -0.77 -2.17 117.38 120.67 2hwt n GLN 73 Ca 0.08 0.00 0.08 0.00 0.07 0.00 0.00 57.00 57.23 2hwt n GLN 73 Cb 0.84 0.00 0.40 0.00 2.41 0.00 0.00 30.24 33.89 2hwt n GLN 73 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 2hwt n GLY 74 N 0.00 -0.90 0.18 1.69 0.00 -1.26 -2.57 105.19 102.34 2hwt n GLY 74 Ca 0.00 -0.07 0.05 0.00 0.00 0.00 0.00 46.02 46.00 2hwt n GLY 74 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 2hwt h GLU 75 N 0.00 0.00 0.00 1.61 4.81 -1.98 -2.84 114.58 116.18 2hwt h GLU 75 Ca 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 2hwt h GLU 75 Cb 0.19 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.57 2hwt h GLU 75 CO 0.00 0.40 0.00 0.00 -0.73 0.00 0.00 179.01 178.68 2hwt h ALA 76 N 1.60 1.00 0.00 2.92 0.00 -1.16 0.29 119.26 123.92 2hwt h ALA 76 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 2hwt h ALA 76 Cb 0.93 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.72 2hwt h ALA 76 CO 0.05 0.00 0.00 0.54 0.00 0.00 0.00 179.25 179.84 2hwt n ARG 77 N -2.48 0.25 0.09 0.00 3.00 -1.07 -3.36 116.66 113.09 2hwt n ARG 77 Ca -0.01 0.07 0.00 0.00 -0.01 0.00 0.00 57.85 57.90 2hwt n ARG 77 Cb 0.10 -1.50 0.00 0.00 0.00 0.00 0.00 32.46 31.06 2hwt n ARG 77 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 2hwt n ALA 78 N -1.34 3.00 0.18 7.54 0.00 -0.23 -4.93 120.51 124.72 2hwt n ALA 78 Ca 0.10 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.40 2hwt n ALA 78 Cb 0.21 0.06 -0.08 0.00 0.00 0.00 0.00 19.45 19.64 2hwt n ALA 78 CO 0.00 0.00 0.00 -0.92 0.00 0.00 0.00 177.50 176.58 2hwt h TYR 79 N 0.00 -0.44 0.00 0.00 3.20 -0.70 -3.46 116.97 115.57 2hwt h TYR 79 Ca 0.00 -0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.86 2hwt h TYR 79 Cb 0.05 0.15 0.00 0.00 1.54 0.00 0.00 36.73 38.47 2hwt h TYR 79 CO 0.00 -0.12 0.00 0.43 -1.64 0.00 0.00 178.16 176.83 2hwt n SER 80 N -5.17 0.00 -0.93 -2.11 7.64 -1.21 -4.69 113.62 107.16 2hwt n SER 80 Ca -0.10 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.78 2hwt n SER 80 Cb 0.27 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.47 2hwt n SER 80 CO 0.00 0.00 0.00 0.23 -3.01 0.00 0.00 175.04 172.26 2hwt n MET 81 N 0.00 0.00 -2.70 1.43 2.81 -1.26 -4.89 117.12 112.50 2hwt n MET 81 Ca 0.00 0.00 -0.43 0.00 -1.81 0.00 0.00 57.70 55.46 2hwt n MET 81 Cb 0.00 0.00 -0.03 0.00 -0.71 0.00 0.00 33.22 32.48 2hwt n MET 81 CO 0.00 0.00 0.00 0.21 1.51 0.00 0.00 175.97 177.69 2hwt s LYS 82 N -1.78 3.56 0.34 0.03 2.47 -1.26 -4.90 119.74 118.20 2hwt s LYS 82 Ca 0.00 0.26 0.04 0.00 -1.56 0.00 0.00 55.97 54.70 2hwt s LYS 82 Cb 0.00 -3.95 0.60 0.00 -1.46 0.00 0.00 37.83 33.02 2hwt s LYS 82 CO 0.00 -1.40 1.88 0.93 0.16 0.00 0.00 175.35 176.92 2hwt h GLU 83 N 9.25 0.55 -0.80 4.03 5.08 -1.94 0.12 114.58 130.87 2hwt h GLU 83 Ca -0.24 -0.11 0.11 0.00 -1.00 0.00 0.00 59.36 58.11 2hwt h GLU 83 Cb 1.07 -0.08 -0.06 0.00 0.50 0.00 0.00 28.75 30.18 2hwt h GLU 83 CO 1.10 0.56 0.52 0.22 -1.00 0.00 0.00 179.01 180.41 2hwt h ASP 84 N 0.53 0.63 -0.33 1.42 1.82 -2.02 -1.05 116.42 117.41 2hwt h ASP 84 Ca 0.12 0.02 0.00 0.00 -0.39 0.00 0.00 57.03 56.78 2hwt h ASP 84 Cb 0.30 -0.11 0.00 0.00 0.68 0.00 0.00 39.33 40.20 2hwt h ASP 84 CO 0.01 0.36 0.00 0.41 -1.61 0.00 0.00 179.24 178.41 2hwt n THR 85 N -4.51 0.76 -2.04 2.25 -1.04 -0.92 -4.98 114.28 103.80 2hwt n THR 85 Ca 0.14 -0.88 -0.42 0.00 -2.04 0.00 0.00 64.05 60.84 2hwt n THR 85 Cb 0.36 0.69 -0.03 0.00 -1.82 0.00 0.00 70.33 69.53 2hwt n THR 85 CO 0.00 0.00 0.00 -0.60 -0.64 0.00 0.00 175.07 173.83 2hwt s ARG 86 N -1.04 4.19 -0.18 -2.82 3.52 0.35 -2.35 118.95 120.63 2hwt s ARG 86 Ca 0.26 2.15 -0.17 0.00 -0.13 0.00 0.00 55.73 57.83 2hwt s ARG 86 Cb 0.14 -3.91 -0.06 0.00 -1.56 0.00 0.00 34.95 29.56 2hwt s ARG 86 CO 0.19 -0.81 -0.34 -0.11 -0.81 0.00 0.00 175.30 173.42 2hwt n LEU 87 N 6.83 1.94 -4.56 -0.88 0.00 -0.16 -4.89 117.00 115.28 2hwt n LEU 87 Ca 0.17 0.34 -0.26 0.00 0.00 0.00 0.00 56.01 56.25 2hwt n LEU 87 Cb 0.43 -0.75 -0.09 0.00 0.00 0.00 0.00 43.42 43.01 2hwt n LEU 87 CO 0.62 -0.23 -0.24 -0.70 0.00 0.00 0.00 177.39 176.83 2hwt s GLU 88 N -2.86 1.91 0.38 1.96 2.12 0.90 -4.99 118.70 118.11 2hwt s GLU 88 Ca -0.29 -2.14 0.00 0.00 0.36 0.00 0.00 54.97 52.90 2hwt s GLU 88 Cb 0.04 -1.00 0.00 0.00 0.26 0.00 0.00 34.13 33.43 2hwt s GLU 88 CO 0.43 -0.32 0.00 0.41 -0.54 0.00 0.00 175.26 175.23 2hwt n GLY 89 N -0.93 -1.83 3.65 -1.50 0.00 -1.26 -3.14 105.19 100.18 2hwt n GLY 89 Ca -0.08 -1.83 -0.29 0.00 0.00 0.00 0.00 46.02 43.82 2hwt n GLY 89 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2hwt s PRO 90 N 0.00 -0.11 -0.03 1.61 0.04 -1.26 -5.04 135.00 130.22 2hwt s PRO 90 Ca 0.00 0.34 -0.01 0.00 0.04 0.00 0.00 61.00 61.37 2hwt s PRO 90 Cb 0.00 -1.69 0.02 0.00 0.04 0.00 0.00 34.50 32.87 2hwt s PRO 90 CO 0.00 -3.05 0.06 -1.58 0.04 0.00 0.00 177.00 172.47 2hwt s TRP 91 N -2.97 -0.03 -0.03 0.56 0.51 -1.19 -5.03 118.94 110.75 2hwt s TRP 91 Ca 0.67 0.20 0.07 0.00 -2.12 0.00 0.00 56.10 54.92 2hwt s TRP 91 Cb -0.16 -0.14 -0.02 0.00 -0.81 0.00 0.00 33.47 32.34 2hwt s TRP 91 CO 0.57 -0.09 -0.23 -1.21 -0.51 0.00 0.00 176.95 175.48 2hwt s GLU 92 N 0.81 2.29 0.09 4.98 2.02 -1.26 -2.75 118.70 124.88 2hwt s GLU 92 Ca -0.07 -0.87 -0.03 0.00 0.02 0.00 0.00 54.97 54.03 2hwt s GLU 92 Cb -0.09 -2.14 -0.03 0.00 0.10 0.00 0.00 34.13 31.96 2hwt s GLU 92 CO -0.03 0.54 0.05 0.71 0.02 0.00 0.00 175.26 176.55 2hwt s TYR 93 N -0.54 0.59 0.00 1.61 2.02 0.98 -5.01 117.35 117.00 2hwt s TYR 93 Ca 0.08 -1.05 0.00 0.00 -0.37 0.00 0.00 57.07 55.73 2hwt s TYR 93 Cb -0.11 -0.36 0.00 0.00 -0.40 0.00 0.00 41.96 41.09 2hwt s TYR 93 CO 0.00 -0.48 0.00 0.41 -1.57 0.00 0.00 175.55 173.92 2hwt n GLY 94 N -0.01 -0.26 0.00 0.71 0.00 -1.26 -1.04 105.19 103.33 2hwt n GLY 94 Ca -0.10 -1.40 0.00 0.00 0.00 0.00 0.00 46.02 44.51 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11